GENERAL INFO

Title: ethalfluralin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378818
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H14F3N3O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1268.68796705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6318 0.3800 -0.6835 3.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8124 -155.4036 -137.5265 3.4684 -0.1697 -10.0220

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Energies

Energy Value Units
SCF Done: -1268.68796705 Eh
Zero-point correction 0.270969 Eh
Thermal correction to Energy 0.292912 Eh
Thermal correction to Enthalpy 0.293856 Eh
Thermal correction to Gibbs Free Energy 0.218675 Eh
Sum of electronic and zero-point Energies -1268.416998 Eh
Sum of electronic and thermal Energies -1268.395055 Eh
Sum of electronic and thermal Enthalpies -1268.394111 Eh
Sum of electronic and thermal Free Energies -1268.469292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6318 0.3800 -0.6835 3.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8124 -155.4036 -137.5265 3.4684 -0.1697 -10.0220

JOB |

Energies

Energy Value Units
SCF Done: -1268.68796705 Eh

Energy Value Units
HF -1268.6879671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6318 0.3800 -0.6835 3.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8124 -155.4036 -137.5265 3.4684 -0.1697 -10.0220

JOB |

Energies

Energy Value Units
SCF Done: -1268.68796705 Eh

Energy Value Units
HF -1268.6879671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6318 0.3800 -0.6835 3.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8124 -155.4036 -137.5265 3.4684 -0.1697 -10.0220

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1268.77203241 Eh

Energy Value Units
HF -1268.7720324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5521 0.3639 -0.6842 3.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0003 -154.4082 -136.7357 3.4273 -0.1076 -9.8890

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